Abstract

Quantum-chemical calculations using the CNDO/2 method are applied to radicals produced by cleaving hydrogen from the DNA bases adenine, guanine, cytosine, and thymine. The resulting sequences of occupied molecular orbitals show that the loss of a hydrogen atom in most cases leads to the loss of one π electron. Consequently the π electron part of the energy-loss spectra will change considerably. In view of this, it is possible that the change of the electron energy-loss spectra due to irradiation, as observed by Isaacson et al., might be caused by the loss of hydrogen atoms. Such damage does not influence the electron-microscopical image appreciably, as long as no deleterious secondary processes are initiated.

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